methyl 3-methyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoate

C12H18N2O4S — CID 43406871

IUPACmethyl 3-methyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoate
SMILESCOC(=O)C(NC(=O)Cn1c(C)csc1=O)C(C)C
InChIInChI=1S/C12H18N2O4S/c1-7(2)10(11(16)18-4)13-9(15)5-14-8(3)6-19-12(14)17/h6-7,10H,5H2,1-4H3,(H,13,15)
InChIKeyHQQFRKBAAAQFBA-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.53
Rot. Bonds5

About methyl 3-methyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoate

methyl 3-methyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoate (PubChem CID 43406871) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is methyl 3-methyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoate
PubChem CID43406871
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Namemethyl 3-methyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoate
SMILESCOC(=O)C(NC(=O)Cn1c(C)csc1=O)C(C)C
InChIInChI=1S/C12H18N2O4S/c1-7(2)10(11(16)18-4)13-9(15)5-14-8(3)6-19-12(14)17/h6-7,10H,5H2,1-4H3,(H,13,15)
InChIKeyHQQFRKBAAAQFBA-UHFFFAOYSA-N
XLogP0.53
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-methyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoate with MolForge

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Related Compounds

methyl (2S)-3-methyl-2-[methyl-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methylcarbamoyl]amino]butanoate
CID 117622049
methyl (2S,3R)-3-methyl-2-[[2-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]oxyacetyl]amino]pentanoate
CID 8472108
Methyl 2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]acetate
CID 27682349
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 30261179
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 30261184
methyl (2R)-4-methyl-2-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoylamino]pentanoate
CID 32044513
methyl (2S)-4-methyl-2-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoylamino]pentanoate
CID 32044515
Methyl 2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]acetate
CID 37835217
Methyl 2-methyl-2-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoylamino]propanoate
CID 43074360
4-Methyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]pentanoic acid
CID 43170166
3-Methyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid
CID 43354048
3-Methyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid
CID 43354053

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoate?
The IUPAC name of methyl 3-methyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoate (CID 43406871) is methyl 3-methyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoate is COC(=O)C(NC(=O)Cn1c(C)csc1=O)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoate?
The InChIKey is HQQFRKBAAAQFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-7(2)10(11(16)18-4)13-9(15)5-14-8(3)6-19-12(14)17/h6-7,10H,5H2,1-4H3,(H,13,15).
What are the key properties of methyl 3-methyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoate?
methyl 3-methyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoate has a molecular weight of 286.35 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoate is sourced from PubChem (CID 43406871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).